Methoxatin trimethyl ester , CAS No.74447-88-4

CAS: 74447-88-4 Cat. No.: M976996 Peso molecular: 372.300

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC(=NC2=C1C3=C(C=C(N3)C(=O)OC)C(=O)C2=O)C(=O)OC
• IUPAC Name: trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
• InChIKey: IYEWQFSKJDXIPI-UHFFFAOYSA-N
• INCHI: 1S/C17H12N2O8/c1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3/h4-5,18H,1-3H3
• Peso molecular: 372.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Pyrroloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Pyrroloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrroloquinoline quinones
• Alternative Parents: Tricarboxylic acids and derivatives Pyridinecarboxylic acids Indoles and derivatives Pyrrole carboxylic acids and derivatives O-quinones Aryl ketones Substituted pyrroles Vinylogous amides Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrroloquinoline quinone - Indole or derivatives - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Tricarboxylic acid or derivatives - O-quinone - Pyrrole-2-carboxylic acid or derivatives - Quinone - Aryl ketone - Pyridine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Vinylogous amide - Methyl ester - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrroloquinoline quinones. These are compounds with a structure based on the 2,7,-tricarboxy-1H-pyrrolo[2,3-f ]quinoline-4,5-dione. Pyrroloquinoline Quinones usually bear a carboxylic acid group at the C-2, C-7 and C-9 positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 372.300 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 372.059 Da
• Monoisotopic Mass: 372.059 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 692.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1